2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H37NO4S — CID 74220667

IUPAC2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H37NO4S/c1-17-21(23(26(31)32)33-27(2,3)4)22(18-13-15-28(5,6)16-14-18)24(34-17)19-9-11-20(12-10-19)25(30)29(7)8/h9-13,23H,14-16H2,1-8H3,(H,31,32)
InChIKeySIKZJNLRSBZMEO-UHFFFAOYSA-N
MW483.67 g/mol
LogP6.96
Rot. Bonds6

About 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74220667) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID74220667
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H37NO4S/c1-17-21(23(26(31)32)33-27(2,3)4)22(18-13-15-28(5,6)16-14-18)24(34-17)19-9-11-20(12-10-19)25(30)29(7)8/h9-13,23H,14-16H2,1-8H3,(H,31,32)
InChIKeySIKZJNLRSBZMEO-UHFFFAOYSA-N
XLogP6.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74220667) is 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1sc(-c2ccc(C(=O)N(C)C)cc2)c(C2=CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SIKZJNLRSBZMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-17-21(23(26(31)32)33-27(2,3)4)22(18-13-15-28(5,6)16-14-18)24(34-17)19-9-11-20(12-10-19)25(30)29(7)8/h9-13,23H,14-16H2,1-8H3,(H,31,32).
What are the key properties of 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 483.67 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylcarbamoyl)phenyl]-4-(4,4-dimethylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74220667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).